Authors
Barbara Jagoda-Cwiklik, Lukasz Cwiklik, Pavel Jungwirth
Publication date
2011/6/16
Journal
The Journal of Physical Chemistry A
Volume
115
Issue
23
Pages
5881-5886
Publisher
American Chemical Society
Description
Surface affinity of hydro-nium was explored using umbrella sampling molecular dynamics simulations with a refined polarizable potential. The polarizable interaction potential of H3O+ was reparametrized against accurate ab initio calculations for geometries including a water molecule approaching the Eigen cation from its oxygen side. Although there is no true hydrogen bonding with H3O+ acting as an acceptor, respecting in the force field the very shallow ab initio minimum corresponding to this interaction leads to a decrease in surface propensity of hydronium compared to previous results. Qualitatively, the mild surface affinity and strong surface orientation of hydronium is, nevertheless, robustly predicted by various computational approaches, as well as by spectroscopic experiments.
Total citations
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Scholar articles
B Jagoda-Cwiklik, L Cwiklik, P Jungwirth - The Journal of Physical Chemistry A, 2011